GENERAL INFO

Title: 000041983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.899407834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1800 -0.1341 -1.9061 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4854 -105.6561 -114.7701 2.9141 -1.6944 5.7347

JOB |

Energies

Energy Value Units
SCF Done: -824.899413950 Eh
Zero-point correction 0.295042 Eh
Thermal correction to Energy 0.314033 Eh
Thermal correction to Enthalpy 0.314977 Eh
Thermal correction to Gibbs Free Energy 0.246973 Eh
Sum of electronic and zero-point Energies -824.604372 Eh
Sum of electronic and thermal Energies -824.585381 Eh
Sum of electronic and thermal Enthalpies -824.584437 Eh
Sum of electronic and thermal Free Energies -824.652441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2051 0.0862 1.8661 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5839 -105.8653 -114.8260 -2.8050 -1.4058 -5.4916

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